Gaussian 09 GINC-KIMIK2024 CBGUSER 000017665 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 176.13049999999993 0 1 AuxInfo=1/0/N:7,8,14,12,13,10,11,5,4,6,9,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,14.1/rA:30O1NNCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s3;s2;s2;s1s6;s6;s9;s10;s11;s12s13;s4;s4;s5;s5;s3;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32592.inp" -scrdir="/scratch/" chk=000017665.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000017665 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 9 4 7 8 5 6 19 5 15 16 17 18 9 10 20 21 22 23 24 25 11 12 26 13 27 14 28 14 29 30 1.2315 1.4573 1.4642 1.4643 1.4297 1.3714 1.0148 1.5216 1.0987 1.0979 1.0978 1.0947 1.4972 1.3434 1.0958 1.096 1.0957 1.0943 1.0972 1.0962 1.4833 1.4391 1.0887 1.3358 1.0883 1.3356 1.0886 1.4361 1.0884 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 4 4 7 5 5 6 2 2 2 5 5 15 3 3 3 4 4 17 3 3 9 2 2 2 20 20 21 2 2 2 23 23 24 1 1 6 6 6 12 9 9 13 10 10 14 11 11 14 12 12 13 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 8 8 6 19 19 5 15 16 15 16 16 4 17 18 17 18 18 9 10 10 20 21 22 21 22 22 23 24 25 24 25 25 6 11 11 12 26 26 13 27 27 14 28 28 14 29 29 13 30 30 110.6417 110.6512 110.2527 122.2472 120.0143 117.7334 110.3407 111.4627 109.6598 109.966 108.6424 106.6636 111.2333 110.3443 107.5273 109.0474 109.9058 108.7412 113.7347 121.9423 124.3161 110.5607 112.1605 110.6184 108.3716 106.5262 108.404 111.9577 110.2925 112.568 104.6348 109.5138 107.4847 120.2754 118.5387 120.9179 129.793 119.9644 110.1135 127.9402 114.1719 117.8548 127.6338 114.6838 117.6535 127.6965 117.6362 114.4735 126.9901 118.0692 114.9338 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 7 7 7 8 8 8 4 4 4 8 8 8 4 4 4 7 7 7 6 6 6 19 19 19 5 5 19 19 2 2 2 15 15 15 16 16 16 3 3 10 10 3 3 9 9 1 1 6 6 6 6 26 26 9 9 27 27 10 10 28 28 11 11 29 29 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 6 6 6 6 5 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 5 15 16 5 15 16 20 21 22 20 21 22 23 24 25 23 24 25 4 17 18 4 17 18 9 10 9 10 3 17 18 3 17 18 3 17 18 1 11 1 11 12 26 12 26 13 27 13 27 14 28 14 28 14 29 14 29 13 30 13 30 12 30 12 30 -178.398 59.1185 -58.7634 59.1028 -63.3807 178.7373 58.7944 -62.2861 176.5514 -178.4741 60.4454 -60.7171 -73.6416 170.285 50.2473 163.6325 47.5592 -72.4786 178.1278 -60.7088 57.7455 -2.7108 118.4526 -123.0931 179.083 0.0023 -0.0966 -179.1773 178.7891 56.8693 -62.243 -57.8531 -179.7729 61.1148 58.5411 -63.3787 177.509 -26.5146 147.4521 152.5409 -33.4924 174.9187 -0.5131 -4.0624 -179.4942 -152.1811 25.6571 33.7495 -148.4122 26.031 -155.987 -158.1829 19.7991 4.1741 178.8048 -173.5952 1.0355 -0.8914 178.1025 -178.8213 0.1726 -24.6139 156.3652 160.6121 -18.4089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 156 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34272 LenC2= 6133 LenP2D= 20453. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.53D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00318 0.00743 0.00843 0.00891 0.01193 0.01604 0.01796 0.01885 0.02063 0.02086 0.02229 0.02257 0.02274 0.02423 0.02535 0.02677 0.02855 0.04366 0.04729 0.04871 0.05680 0.05698 0.07039 0.07076 0.07474 0.07536 0.09216 0.09276 0.12771 0.12875 0.14227 0.15897 0.15994 0.16000 0.16001 0.16001 0.16006 0.16009 0.16029 0.16043 0.16171 0.16829 0.17647 0.18772 0.21294 0.21839 0.22002 0.22191 0.22680 0.24233 0.24415 0.25092 0.29944 0.30639 0.32379 0.33837 0.33923 0.33951 0.34022 0.34120 0.34154 0.34170 0.34295 0.34375 0.34480 0.34979 0.34982 0.35016 0.35034 0.35168 0.36246 0.36553 0.37772 0.39033 0.39943 0.41444 0.45754 0.47923 0.50393 0.55536 0.56017 0.59199 0.85131 RFO step: Lambda=-2.64103941D-08. 1 2 0.00113748 0.00000092 0.00000068 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2.45372 2.79283 2.79336 2.79355 2.76413 2.58222 1.96138 2.91699 2.11912 2.09089 2.09448 2.09700 2.85407 2.67261 2.08659 2.11502 2.08756 2.08517 2.08680 2.11595 2.72721 2.67819 2.07438 2.64517 2.07534 2.65522 2.07748 2.68929 2.07766 2.07354 1.96765 1.97802 1.94905 2.20908 2.12582 1.94826 1.94879 1.96096 1.88870 1.90590 1.89002 1.86627 1.91856 1.93767 1.91716 1.89463 1.92645 1.86878 1.91905 2.12228 2.24186 1.91697 1.98133 1.90975 1.88786 1.88332 1.88189 1.93159 1.90993 1.97146 1.87706 1.88425 1.88665 2.02057 2.10611 2.15651 2.26356 2.01566 2.00396 2.29188 1.95137 2.03994 2.26634 1.99908 2.01776 2.27019 2.00310 2.00989 2.21761 2.03453 2.03105 -2.71733 1.41759 -0.63886 1.33033 -0.81793 -2.87438 0.98002 -1.13584 3.04434 -3.05257 1.11476 -0.98824 -0.98972 -3.05526 1.12527 3.04835 0.98281 -1.11985 -3.14004 -1.04346 1.02011 0.01053 2.10712 -2.11250 -3.13622 0.00432 -0.00284 3.13770 -3.11436 1.04633 -0.99689 -0.93509 -3.05758 1.18238 1.09113 -1.03136 -3.07458 -0.00139 3.13888 3.14135 -0.00156 -3.13610 0.00638 0.00422 -3.13648 3.13864 -0.00119 -0.00158 -3.14141 -0.00272 3.14004 3.13799 -0.00244 0.00118 -3.14043 3.14094 -0.00067 -0.00070 -3.14122 3.13972 -0.00080 0.00117 -3.14149 -3.14040 0.00012 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00002 -0.00010 -0.00006 0.00000 0.00002 0.00000 0.00004 0.00002 0.00002 0.00000 0.00000 -0.00010 0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00004 0.00008 0.00001 0.00000 -0.00003 -0.00004 -0.00002 0.00003 0.00000 0.00002 -0.00013 0.00002 0.00010 -0.00003 0.00003 0.00000 0.00008 0.00001 -0.00007 -0.00002 0.00002 -0.00002 0.00000 -0.00003 0.00001 0.00003 -0.00003 0.00001 0.00000 0.00003 -0.00003 0.00001 0.00003 0.00004 -0.00005 -0.00006 0.00003 0.00003 -0.00001 0.00003 -0.00014 0.00010 -0.00002 -0.00001 -0.00006 0.00006 0.00003 0.00010 -0.00013 -0.00006 0.00006 0.00000 -0.00004 0.00000 0.00004 -0.00001 0.00005 -0.00004 0.00004 0.00001 -0.00005 -0.00080 -0.00085 -0.00078 -0.00084 -0.00089 -0.00082 0.00011 0.00015 0.00006 0.00012 0.00015 0.00007 -0.00131 -0.00114 -0.00113 -0.00123 -0.00106 -0.00105 -0.00059 -0.00058 -0.00057 -0.00077 -0.00075 -0.00074 0.00003 -0.00004 0.00019 0.00012 -0.00009 -0.00008 -0.00010 -0.00004 -0.00003 -0.00004 -0.00006 -0.00005 -0.00007 0.00003 0.00059 0.00010 0.00067 -0.00015 -0.00011 -0.00024 -0.00020 0.00003 0.00022 -0.00056 -0.00037 -0.00019 -0.00005 -0.00023 -0.00009 0.00005 0.00009 -0.00015 -0.00010 0.00007 0.00017 -0.00006 0.00004 0.00019 0.00009 0.00014 0.00005 -0.00001 0.00003 -0.00001 0.00005 0.00000 0.00001 -0.00003 0.00003 0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00003 -0.00004 0.00000 -0.00005 0.00002 -0.00004 0.00001 0.00001 0.00000 -0.00001 0.00003 0.00001 -0.00005 -0.00004 0.00004 0.00000 0.00004 -0.00001 0.00000 -0.00003 -0.00001 0.00001 -0.00001 0.00007 -0.00009 0.00008 -0.00001 -0.00005 0.00000 0.00000 0.00000 -0.00004 0.00001 -0.00002 0.00002 0.00007 -0.00003 0.00008 -0.00001 0.00000 0.00008 -0.00014 0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00005 0.00006 0.00004 -0.00011 0.00007 0.00004 -0.00006 0.00003 -0.00001 0.00000 0.00000 -0.00003 0.00004 -0.00001 0.00058 0.00060 0.00059 0.00062 0.00063 0.00063 0.00003 0.00003 0.00008 0.00002 0.00002 0.00007 -0.00026 -0.00040 -0.00038 -0.00027 -0.00040 -0.00039 -0.00083 -0.00069 -0.00076 -0.00053 -0.00039 -0.00046 -0.00003 0.00017 -0.00030 -0.00010 0.00086 0.00073 0.00074 0.00086 0.00072 0.00074 0.00085 0.00071 0.00073 0.00030 0.00018 0.00007 -0.00005 -0.00021 -0.00008 0.00004 0.00016 -0.00017 -0.00003 -0.00005 0.00009 0.00004 -0.00009 -0.00008 -0.00022 0.00012 0.00019 -0.00003 0.00005 -0.00004 -0.00017 0.00009 -0.00003 -0.00006 0.00007 -0.00013 -0.00001 -0.00001 -0.00003 -0.00003 -0.00005 -0.00006 0.00002 0.00000 0.00003 0.00005 0.00000 0.00003 -0.00002 -0.00001 -0.00012 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00004 0.00002 -0.00005 0.00000 -0.00008 0.00000 0.00004 0.00000 0.00001 -0.00010 0.00003 0.00005 -0.00007 0.00006 0.00000 0.00012 0.00000 -0.00007 -0.00005 0.00000 -0.00001 0.00000 0.00005 -0.00008 0.00010 -0.00004 -0.00003 0.00000 0.00003 -0.00003 -0.00003 0.00003 0.00002 -0.00003 0.00001 0.00000 0.00011 -0.00002 0.00003 -0.00006 -0.00003 -0.00002 0.00000 -0.00004 0.00004 0.00002 0.00005 -0.00007 -0.00003 -0.00005 0.00007 0.00000 -0.00007 0.00007 -0.00001 0.00005 -0.00004 0.00001 0.00006 -0.00006 -0.00022 -0.00025 -0.00019 -0.00022 -0.00025 -0.00019 0.00014 0.00018 0.00014 0.00014 0.00017 0.00014 -0.00157 -0.00154 -0.00151 -0.00150 -0.00147 -0.00144 -0.00142 -0.00127 -0.00132 -0.00130 -0.00114 -0.00120 0.00000 0.00013 -0.00012 0.00002 0.00077 0.00065 0.00064 0.00082 0.00070 0.00069 0.00079 0.00066 0.00066 0.00032 0.00076 0.00018 0.00062 -0.00036 -0.00020 -0.00020 -0.00004 -0.00014 0.00019 -0.00060 -0.00027 -0.00014 -0.00014 -0.00031 -0.00031 0.00017 0.00029 -0.00017 -0.00005 0.00003 0.00000 0.00003 0.00000 0.00013 0.00016 0.00001 0.00004 2.45371 2.79280 2.79333 2.79351 2.76407 2.58224 1.96138 2.91702 2.11917 2.09090 2.09451 2.09698 2.85406 2.67249 2.08660 2.11503 2.08756 2.08518 2.08680 2.11596 2.72722 2.67823 2.07440 2.64512 2.07534 2.65514 2.07748 2.68933 2.07767 2.07355 1.96755 1.97805 1.94909 2.20901 2.12588 1.94826 1.94891 1.96096 1.88863 1.90585 1.89002 1.86626 1.91856 1.93772 1.91708 1.89473 1.92642 1.86875 1.91905 2.12230 2.24183 1.91695 1.98136 1.90977 1.88783 1.88332 1.88189 1.93169 1.90991 1.97149 1.87699 1.88422 1.88663 2.02057 2.10607 2.15655 2.26358 2.01571 2.00390 2.29185 1.95132 2.04001 2.26634 1.99901 2.01783 2.27018 2.00315 2.00985 2.21762 2.03458 2.03098 -2.71755 1.41734 -0.63905 1.33011 -0.81818 -2.87458 0.98016 -1.13566 3.04449 -3.05243 1.11493 -0.98810 -0.99129 -3.05680 1.12375 3.04685 0.98134 -1.12129 -3.14146 -1.04472 1.01879 0.00924 2.10598 -2.11370 -3.13622 0.00445 -0.00295 3.13772 -3.11359 1.04698 -0.99624 -0.93427 -3.05689 1.18308 1.09192 -1.03069 -3.07392 -0.00107 3.13965 3.14153 -0.00094 -3.13647 0.00619 0.00402 -3.13651 3.13850 -0.00101 -0.00218 3.14150 -0.00286 3.13990 3.13768 -0.00275 0.00135 -3.14014 3.14077 -0.00072 -0.00067 -3.14122 3.13975 -0.00080 0.00130 -3.14133 -3.14039 0.00016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000008 0.005506 0.001137 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.017624e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 9 4 7 8 5 6 19 5 15 16 17 18 9 10 20 21 22 23 24 25 11 12 26 13 27 14 28 14 29 30 1.2985 1.4779 1.4782 1.4783 1.4627 1.3665 1.0379 1.5436 1.1214 1.1065 1.1084 1.1097 1.5103 1.4143 1.1042 1.1192 1.1047 1.1034 1.1043 1.1197 1.4432 1.4172 1.0977 1.3998 1.0982 1.4051 1.0994 1.4231 1.0995 1.0973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 4 4 7 5 5 6 2 2 2 5 5 15 3 3 3 4 4 17 3 3 9 2 2 2 20 20 21 2 2 2 23 23 24 1 1 6 6 6 12 9 9 13 10 10 14 11 11 14 12 12 13 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 8 8 6 19 19 5 15 16 15 16 16 4 17 18 17 18 18 9 10 10 20 21 22 21 22 22 23 24 25 24 25 25 6 11 11 12 26 26 13 27 27 14 28 28 14 29 29 13 30 30 112.7382 113.3321 111.6721 126.5709 121.8005 111.6269 111.6574 112.3549 108.2146 109.2 108.2901 106.9292 109.9255 111.0202 109.8452 108.5544 110.3776 107.0733 109.9535 121.5974 128.449 109.8345 113.5216 109.4209 108.1663 107.906 107.8242 110.6718 109.4312 112.9564 107.5475 107.9594 108.0969 115.7701 120.671 123.5588 129.6926 115.4888 114.8186 131.3149 111.805 116.88 129.8519 114.5386 115.6094 130.0725 114.7692 115.1584 127.0598 116.5697 116.3704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 7 7 7 8 8 8 4 4 4 8 8 8 4 4 4 7 7 7 6 6 6 19 19 19 5 5 19 19 2 2 2 15 15 15 16 16 16 3 3 10 10 3 3 9 9 1 1 6 6 6 6 26 26 9 9 27 27 10 10 28 28 11 11 29 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 6 6 6 6 5 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 5 15 16 5 15 16 20 21 22 20 21 22 23 24 25 23 24 25 4 17 18 4 17 18 9 10 9 10 3 17 18 3 17 18 3 17 18 1 11 1 11 12 26 12 26 13 27 13 27 14 28 14 28 14 29 14 29 13 30 13 30 12 30 12 -155.6916 81.222 -36.6041 76.2225 -46.8639 -164.69 56.1509 -65.079 174.428 -174.8992 63.8709 -56.6221 -56.7065 -175.0533 64.4731 174.6577 56.3109 -64.1626 -179.911 -59.7856 58.4482 0.6036 120.7289 -121.0373 -179.6922 0.2475 -0.1626 179.777 -178.4399 59.9504 -57.1175 -53.577 -175.1866 67.7455 62.5173 -59.0924 -176.1602 -0.0797 179.8448 179.986 -0.0895 -179.6855 0.3656 0.242 -179.7068 179.8307 -0.0685 -0.0902 180.0106 -0.1556 179.9111 179.7936 -0.1397 0.0677 -179.9333 179.9626 -0.0384 -0.0402 -179.9788 179.8926 -0.0461 0.0671 -179.9941 -179.9319 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.13049999999993 AuxInfo=1/0/N:7,8,14,12,13,10,11,5,4,6,9,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,14.1/rA:30O1NNCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s3;s2;s2;s1s6;s6;s9;s10;s11;s12s13;s4;s4;s5;s5;s3;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.276502 0.000000 2.728890 3.710210 0.000000 4.876946 1.457294 2.436159 0.000000 4.141325 2.445516 1.429651 1.521605 0.000000 2.370075 4.890359 1.371429 3.742047 2.452965 0.000000 7.187949 1.464232 4.837667 2.402523 3.752777 6.123618 0.000000 6.872030 1.464297 4.179053 2.402715 2.858056 5.160362 2.402609 0.000000 1.231519 6.113185 2.403164 4.810021 3.760941 1.497164 7.206940 6.483446 0.000000 3.567181 5.198562 2.373861 4.343845 2.845863 1.343448 6.578412 5.223713 2.512806 0.000000 2.337118 7.371059 3.713753 6.116588 4.979656 2.592994 8.511741 7.549622 1.483269 3.097688 0.000000 4.259569 6.571768 3.752512 5.777017 4.270077 2.520072 7.977434 6.504827 3.112408 1.439132 3.089829 0.000000 3.558803 7.950179 4.460564 6.835411 5.524525 3.155574 9.207528 7.962718 2.533903 3.078474 1.335755 2.480779 0.000000 4.264092 7.675727 4.506574 6.745299 5.290815 3.149958 9.038062 7.615105 3.127171 2.490431 2.488484 1.335599 1.436091 0.000000 4.884688 2.121930 2.684734 1.098714 2.159669 3.991372 2.669785 2.704000 4.874319 4.742873 6.091622 6.171768 6.902248 7.002656 0.000000 4.685451 2.098977 2.669227 1.097915 2.142135 3.989966 2.639339 3.356965 4.862938 4.750316 6.280954 6.156182 7.111060 7.078567 1.761931 0.000000 4.545762 2.662509 2.083325 2.147236 1.097765 2.775561 4.020571 3.185836 4.140675 2.849737 5.364090 4.148785 5.772099 5.308439 3.061282 2.483572 0.000000 4.697083 2.716742 2.045689 2.155882 1.094674 2.710746 4.078821 2.523909 4.091149 2.774338 5.074124 4.115301 5.446179 5.145696 2.499898 3.053260 1.782021 0.000000 2.363154 3.979059 1.014806 2.546727 2.127247 2.050843 4.860182 4.629195 2.491466 3.267946 3.868015 4.563260 4.850523 5.142906 2.546791 2.509536 2.840918 2.828863 0.000000 7.072039 2.114661 4.972362 2.654328 4.057797 6.291626 1.095811 3.362809 7.255306 6.867226 8.643027 8.269869 9.426716 9.302868 3.012590 2.415257 4.224720 4.627758 4.853174 0.000000 7.291905 2.134476 5.051580 2.705800 4.119383 6.362976 1.096040 2.688494 7.343611 6.921089 8.586724 8.340025 9.344523 9.310971 2.506193 3.048307 4.630634 4.324443 4.952407 1.777413 0.000000 8.199505 2.115309 5.761815 3.360236 4.555801 6.989815 1.095723 2.667592 8.156992 7.302014 9.441687 8.655469 10.058143 9.783178 3.692488 3.630988 4.673025 4.766508 5.877975 1.756274 1.777705 0.000000 6.703711 2.130746 3.984026 2.794630 2.642317 4.725420 3.355402 1.094328 6.147155 4.532799 7.115339 5.706023 7.366182 6.869173 3.253730 3.764406 2.785640 2.073209 4.645880 4.205624 3.747661 3.585801 0.000000 7.953429 2.112449 5.255702 3.353940 3.901029 6.219331 2.562919 1.097209 7.566392 6.195230 8.623443 7.419231 8.989196 8.570408 3.652751 4.189262 4.077865 3.566699 5.697741 3.590035 2.887419 2.356470 1.734404 0.000000 6.796744 2.139580 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8.910634 3.482887 4.112521 2.077917 3.369355 1.088442 2.131235 7.842058 8.141086 6.840239 6.414883 5.820695 10.450677 10.294705 11.064271 8.307007 9.929345 8.737134 5.077569 2.349200 4.194956 0.000000 5.239625 8.626470 5.566497 7.761827 6.281616 4.215197 10.016688 8.511896 4.155243 3.440949 3.369476 2.082060 2.136208 1.087971 8.053971 8.099537 6.212793 6.095964 6.219446 10.294150 10.321972 10.719616 7.699742 9.423540 8.592720 4.142144 4.186555 2.352780 2.366889 0.000000 1.6222457 0.2836061 0.2505308 -9.93182 -9.92779 -9.91266 -9.91208 -9.90996 -9.90816 -9.90030 -9.89848 -9.89690 -0.96026 -0.87793 -0.85642 -0.76424 -0.71722 -0.69597 -0.66619 -0.64899 -0.61438 -0.58290 -0.56650 -0.54082 -0.50056 -0.48905 -0.45433 -0.44914 -0.44078 -0.43702 -0.41450 -0.40605 -0.39829 -0.39245 -0.36744 -0.36317 -0.35777 -0.35280 -0.34345 -0.33131 -0.32587 -0.32299 -0.31540 -0.30835 -0.29224 -0.27708 -0.22885 -0.19767 -0.17704 -0.16998 -0.07476 -0.06097 0.05488 0.06131 0.07179 0.07565 0.08653 0.09964 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3.820582 3.660004 0.000000 7.725717 2.119179 5.419595 3.413454 4.063127 6.492516 2.665326 1.104286 7.723809 6.622954 9.027546 7.879933 9.580679 9.137957 3.731122 4.208970 4.286739 3.732138 5.829089 3.656438 3.108058 2.407932 1.780938 0.000000 6.708872 2.174921 4.744901 2.819651 3.699626 5.900332 2.787746 1.119714 6.900539 6.332201 8.238750 7.645779 8.962086 8.746280 2.572154 3.720859 4.356045 3.398059 4.917196 3.809513 2.671124 3.110448 1.798118 1.800381 0.000000 4.507382 4.783371 2.608371 4.105206 2.565479 2.131046 6.155247 5.086191 3.565119 1.097717 4.270911 2.125929 4.244070 3.467727 4.631885 4.594496 2.391843 2.371747 3.624876 6.267010 6.806472 6.747465 4.314677 5.807717 5.754587 0.000000 2.515339 8.212113 4.465649 6.808056 5.896297 3.522050 9.196695 8.771007 2.113360 4.264649 1.098222 4.250880 2.134359 3.491241 6.672158 6.768542 6.286963 6.258423 4.261440 9.047745 9.361749 10.185512 8.299161 9.809891 8.893785 5.333748 0.000000 5.587288 7.110849 4.544285 6.408979 4.865703 3.474654 8.482109 7.319393 4.336348 2.123979 4.251788 1.099356 3.467020 2.125598 6.850916 6.827645 4.645141 4.614299 5.421808 8.550995 9.138704 9.042420 6.442497 7.982939 7.958475 2.334577 5.318341 0.000000 4.485179 9.291020 5.587756 8.048976 6.803050 4.287799 10.462119 9.722680 3.499970 4.250486 2.111324 3.460049 1.099453 2.136437 8.094870 8.155194 6.975228 6.940327 5.788698 10.360723 10.805673 11.335320 9.043590 10.669335 10.013359 5.307905 2.357002 4.260919 0.000000 5.610855 8.901677 5.642056 7.927155 6.454688 4.296778 10.214504 9.195185 4.342211 3.484990 3.482088 2.134823 2.148588 1.097271 8.186743 8.203010 6.400464 6.364322 6.232264 10.196148 10.745668 10.918988 8.364427 9.989965 9.679932 4.256420 4.279465 2.371076 2.377919 0.000000 1.6241106 0.2685768 0.2384573 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 167 167 167 167 167 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34272 LenC2= 6086 LenP2D= 20196. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 3.20D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 168 168 168 168 168 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -612.328021491384 -612.356254056815 -0.028232565432 -612.525539837619 -0.169285780804 -612.511859075612 0.013680762007 -612.589558096604 -0.077699020992 -612.604882208951 -0.015324112347 -612.606823887252 -0.001941678301 -612.607055208141 -0.000231320890 -612.607064222602 -0.000009014461 -612.607065274163 -0.000001051561 -612.607004452719 0.000060821444 -612.607004709011 -0.000000256292 -612.607004636326 0.000000072685 -612.607004748979 -0.000000112653 -612.607004750231 -0.000000001251 -612.607004750615 -0.000000000384 -612.607004750679 -0.000000000064 -612.607004750689 -0.000000000010 -612.607004751 18 6.105867058671e+02 -3.133265528637e+03 1.056624905027e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.23586217e-01 -9.57852348e-01 6.79885444e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.023155810 0.063530919 -0.013348089 -0.005318990 -0.004465535 -0.004117383 0.010712829 0.012232363 -0.000395655 0.005646173 0.000143806 -0.010594013 -0.004982604 -0.001351844 0.002340651 -0.004281597 0.042712755 0.013457449 -0.004447544 -0.000497811 -0.010064947 -0.007849572 -0.014190332 -0.005240436 0.028158279 -0.043525853 0.015282150 0.013765680 -0.060579216 -0.011921437 -0.033081545 0.026933456 0.002124957 -0.044639004 -0.004641868 -0.011329239 0.023447178 -0.037309338 -0.005106850 0.047902363 0.009964940 0.013861939 0.001612189 0.006312425 0.014705799 -0.001962030 0.003772078 -0.005280933 -0.001945585 -0.005640925 -0.005826806 -0.001888884 -0.009220560 0.003651047 0.002553629 0.007988589 -0.002729891 0.001613023 0.004826880 -0.003708081 -0.003265634 0.007177552 0.012723765 -0.003513327 -0.004466934 0.000119431 0.006085580 -0.001648411 -0.000336051 -0.006087908 0.000168741 -0.001021203 0.003123255 0.003592550 0.013899546 -0.009146557 0.001944823 -0.004199318 -0.000407046 0.007907811 0.000634557 -0.001340185 -0.007495695 -0.000405458 0.007825060 0.001795683 0.001934861 0.004868585 -0.005971049 0.000889638 0.063530919 0.016544152 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -612.643576029813 -612.643591772981 -0.000015743168 -612.643591636741 0.000000136240 -612.643591820311 -0.000000183571 -612.643591848720 -0.000000028408 -612.643591854179 -0.000000005459 -612.643591854719 -0.000000000541 -612.643591854748 -0.000000000029 -612.643591854757 -0.000000000009 -612.643591855 9 6.095160716389e+02 -3.100793568176e+03 1.041075391766e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.725857 -14.027726 -14.001064 -9.969326 -9.963333 -9.942603 -9.934923 -9.922020 -9.919314 -9.918613 -9.917978 -9.915416 -9.909087 -9.905683 -0.923935 -0.867064 -0.844258 -0.754984 -0.712038 -0.693006 -0.662160 -0.644569 -0.614020 -0.583564 -0.565079 -0.537460 -0.496060 -0.487717 -0.452000 -0.444132 -0.434411 -0.430393 -0.410579 -0.400563 -0.398803 -0.389475 -0.361430 -0.356735 -0.352276 -0.344391 -0.340316 -0.332037 -0.327256 -0.318982 -0.311828 -0.308753 -0.295295 -0.281563 -0.226419 -0.195739 -0.178091 -0.170600 -0.082622 -0.073543 0.057080 0.069462 0.071333 0.080465 0.083559 0.094423 0.101416 0.104841 0.120063 0.120917 0.132492 0.134482 0.137032 0.147100 0.157604 0.167260 0.173870 0.178986 0.181903 0.193596 0.202279 0.208573 0.212182 0.217879 0.223760 0.235439 0.243236 0.251025 0.253850 0.265585 0.269224 0.280483 0.293111 0.301175 0.305509 0.321599 0.328914 0.333529 0.336893 0.351917 0.354826 0.356085 0.359418 0.370824 0.375984 0.383048 0.386273 0.395383 0.410817 0.418846 0.429284 0.433209 0.444776 0.459807 0.474285 0.491199 0.496872 0.515472 0.558072 0.574965 0.579319 0.603282 0.613353 0.620260 0.645796 0.661175 0.684675 0.733904 0.757477 0.783182 0.798148 0.800360 0.834315 0.872456 0.873252 0.886832 0.907042 0.925843 0.937873 0.951393 0.972319 0.980714 0.994772 0.998622 1.025016 1.036279 1.052027 1.067628 1.077388 1.099665 1.123281 1.132302 1.141300 1.168208 1.194710 1.211958 1.247264 1.281783 1.350035 1.373431 1.459858 1.474715 1.521733 1.736854 22.262771 22.501621 22.542976 22.548221 22.561536 22.584302 22.602837 22.630800 22.632935 22.699305 22.747527 31.508827 31.530149 41.585501 29.117983 22.044821 22.050339 15.955877 15.955660 15.958010 15.957969 15.955777 15.955961 15.957720 15.957872 15.954818 15.955747 15.954606 2.372906 2.026621 1.798671 1.547068 1.583860 1.649985 1.636912 1.416818 1.512420 1.612035 1.590199 1.427216 1.379542 1.421986 1.303298 0.996183 1.248515 1.345703 1.312352 1.138107 1.205353 1.246261 1.181751 1.521998 1.218275 1.468961 1.367693 1.158454 1.338582 1.298237 1.476515 1.652360 1.226852 1.250102 1.511943 2.349087 1.564742 1.667315 1.526477 1.700443 1.281023 1.631387 1.270385 1.432495 1.701227 1.339823 1.325124 1.211399 0.940831 1.292105 1.348404 1.408501 1.246438 1.230022 1.307199 1.428850 1.422788 1.141911 1.309750 1.427325 1.620950 1.472926 1.166452 1.293997 1.499070 1.202046 1.228237 1.642861 1.265838 1.753971 1.462503 1.282343 1.930697 1.585095 1.402005 1.320653 1.390922 1.720046 1.893076 1.498230 1.745989 1.856516 1.968826 2.205147 2.291139 2.117447 1.631571 1.633929 2.113863 2.237435 1.556115 2.224617 2.329294 1.579679 2.310867 1.983529 1.598954 2.282833 2.347149 2.406052 2.704794 2.144112 2.174065 2.136686 2.056197 2.078584 2.290269 2.108813 2.866343 2.364092 2.542852 2.424980 2.895010 2.815265 2.823768 2.794294 3.009235 3.059091 2.905454 3.004248 2.942160 2.872470 2.985806 2.722458 2.619023 2.732227 2.586818 2.731692 2.861502 2.548613 2.609394 2.689020 2.694126 2.648326 2.565203 2.657727 2.572989 2.672920 2.903545 3.176677 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6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13252 0.85920 0.96694 0.88717 1.25341 1.07704 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1.17438 0.81415 0.75190 0.52279 0.92231 0.89996 0.79172 0.06808 0.05392 0.23103 0.50962 0.29626 0.51468 0.25751 0.51044 0.24735 0.51401 0.26378 0.46844 0.18029 0.51363 0.25700 0.50913 0.29857 0.51287 0.26306 0.51534 0.26291 0.51285 0.25961 0.50811 0.29841 0.51750 0.24950 0.51065 0.25701 0.51662 0.28127 0.51602 0.27804 0.51629 0.27265 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.325841 -0.089266 -0.393524 -0.396856 -0.370773 0.320880 -0.614484 -0.615035 0.070283 -0.331222 -0.290326 -0.173206 -0.170954 -0.230249 0.194119 0.227814 0.242204 0.222211 0.351268 0.229364 0.192298 0.224069 0.221748 0.227542 0.193484 0.233002 0.232343 0.202113 0.205940 0.211056 0.00000 -8.81038568e-01 -1.16893418e+00 -1.93918156e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2394 -2.9711 -0.4929 3.7531 -66.9212 -88.2302 -88.9344 -6.2980 -3.8779 -2.1298 14.4407 -6.8682 -7.5725 -6.2980 -3.8779 -2.1298 46.6416 -19.7838 -27.4157 8.8099 4.3749 0.1606 4.3910 4.7590 -21.6114 9.3677 -4525.5849 -814.3514 -248.3043 14.0114 27.4515 -29.1971 -67.7316 35.8116 -66.9252 -941.2632 -938.3464 -179.5073 -19.2819 -12.5060 -1.5334 0 -612.6435919 9.372E-9 1.446E-5 10.736298,-5.1063664,-5.6299316,-4.6823785,-2.8830963,-1.5834281 C01 [X(C11H16N2O1)] -0.8810386 -1.1689342 -0.1939182 @ 0.000013124 -0.000013046 -0.000005500 -0.000005700 0.000000433 -0.000006594 -0.000022442 0.000015825 -0.000003099 -0.000006490 0.000001714 0.000009049 0.000017413 0.000002104 -0.000005516 0.000011619 -0.000052969 0.000013678 0.000000707 -0.000006809 -0.000002712 -0.000007860 -0.000008461 -0.000012762 0.000001022 0.000016421 0.000027870 -0.000001534 0.000025392 0.000015787 0.000021845 -0.000032685 -0.000041728 0.000033433 0.000033578 -0.000002789 -0.000020177 0.000033740 0.000007724 -0.000032456 -0.000023031 -0.000023556 0.000005136 0.000004707 0.000015577 -0.000004717 -0.000001471 -0.000000107 -0.000006455 -0.000000411 -0.000007143 0.000015222 -0.000000465 -0.000009306 0.000005176 -0.000004167 -0.000015653 0.000004086 -0.000000490 0.000005564 -0.000003213 0.000003640 0.000009606 -0.000002907 -0.000004845 0.000009315 -0.000000897 -0.000005500 0.000009206 -0.000003915 0.000004312 0.000004650 0.000009850 -0.000000400 0.000016463 -0.000005833 0.000000664 -0.000006812 -0.000009940 0.000011955 0.000000347 -0.000012146 -0.000001289 -0.000002691 0.000002823 -0.000005234 -0.000000207 0.000005227 0.000006787 0.000001342 176.13049999999993 AuxInfo=1/0/N:7,8,14,12,13,10,11,5,4,6,9,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,14.1/rA:30O1NNCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s3;s2;s2;s1s6;s6;s9;s10;s11;s12s13;s4;s4;s5;s5;s3;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2120 CBGUSER 000017665 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.13049999999993 0 1 AuxInfo=1/0/N:7,8,14,12,13,10,11,5,4,6,9,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,14.1/rA:30O1NNCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s3;s2;s2;s1s6;s6;s9;s10;s11;s12s13;s4;s4;s5;s5;s3;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-576.inp" -scrdir="/scratch/" chk=000017665-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000017665 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000233 0.000059 0.080411 0.031320 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.700895e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 837.5585312701 172 400 172 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.13049999999993 AuxInfo=1/0/N:7,8,14,12,13,10,11,5,4,6,9,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,14.1/rA:30O1NNCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s3;s2;s2;s1s6;s6;s9;s10;s11;s12s13;s4;s4;s5;s5;s3;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.998332 0.000000 2.543742 3.774832 0.000000 4.534208 1.477902 2.461948 0.000000 3.978674 2.500150 1.462716 1.543603 0.000000 2.381637 5.004317 1.366452 3.788387 2.527544 0.000000 6.844284 1.478182 4.893035 2.461303 3.786874 6.195000 0.000000 6.661465 1.478284 4.421088 2.469839 3.147412 5.533045 2.446280 0.000000 1.298453 6.121323 2.357279 4.748083 3.783091 1.510307 7.163615 6.700510 0.000000 3.729880 5.417735 2.427448 4.482814 2.979128 1.414284 6.737561 5.795074 2.633939 0.000000 2.383384 7.499588 3.725946 6.161279 5.087252 2.602606 8.580625 8.022601 1.443176 3.188927 0.000000 4.529460 6.794535 3.780989 5.899352 4.388080 2.563012 8.128765 7.100426 3.259875 1.417239 3.171384 0.000000 3.725548 8.205910 4.531729 6.987229 5.713190 3.208883 9.395109 8.641699 2.590259 3.171251 1.399765 2.531717 0.000000 4.551385 7.949716 4.577367 6.909567 5.471863 3.220898 9.237037 8.295133 3.268686 2.556354 2.559166 1.405083 1.423109 0.000000 4.310922 2.168501 2.663749 1.121389 2.186035 3.982782 2.938035 2.681914 4.712643 4.856052 6.133929 6.249105 7.072710 7.141824 0.000000 4.429297 2.104923 2.714817 1.106453 2.163086 4.023358 2.529669 3.391699 4.795192 4.854233 6.211165 6.248622 7.126556 7.165433 1.790069 0.000000 4.565649 2.739944 2.128621 2.167940 1.108353 2.878296 3.932312 3.578150 4.221609 2.996124 5.414636 4.313467 5.886625 5.487646 3.094153 2.471257 0.000000 4.547138 2.746827 2.114945 2.192487 1.109684 2.852466 4.193884 2.842985 4.196244 2.966847 5.384536 4.280344 5.852416 5.452239 2.579462 3.090683 1.783827 0.000000 1.939249 4.059265 1.037919 2.598819 2.194735 1.997474 4.956578 4.783330 2.309614 3.302527 3.752101 4.557260 4.812575 5.138783 2.504708 2.616049 2.928466 2.917509 0.000000 6.708980 2.124109 4.906270 2.689923 3.942658 6.182103 1.104177 3.400397 7.070285 6.780854 8.470833 8.156394 9.314767 9.211784 3.326598 2.294852 3.906510 4.588967 4.905489 0.000000 6.917730 2.181332 5.235969 2.821826 4.312882 6.588716 1.119221 2.793461 7.401127 7.287436 8.841181 8.699819 9.763899 9.730672 2.872752 2.887348 4.684658 4.689421 5.111945 1.800682 0.000000 7.881113 2.119264 5.804155 3.407436 4.567572 7.055162 1.104689 2.667724 8.121683 7.447177 9.518083 8.801656 10.253388 9.985776 3.917721 3.562218 4.579670 4.824547 5.969570 1.785945 1.797195 0.000000 6.397660 2.134133 4.074606 2.717945 2.823769 4.994964 3.406288 1.103425 6.251043 5.069813 7.480178 6.294049 7.968170 7.516955 2.940765 3.767846 3.281511 2.166220 4.613872 4.236812 3.820581 3.660003 0.000000 7.725717 2.119179 5.419595 3.413454 4.063127 6.492516 2.665325 1.104286 7.723809 6.622954 9.027546 7.879933 9.580679 9.137957 3.731123 4.208970 4.286739 3.732138 5.829089 3.656438 3.108058 2.407931 1.780938 0.000000 6.708871 2.174921 4.744901 2.819651 3.699626 5.900331 2.787746 1.119714 6.900539 6.332201 8.238750 7.645778 8.962086 8.746280 2.572154 3.720859 4.356045 3.398059 4.917196 3.809513 2.671124 3.110449 1.798119 1.800382 0.000000 4.507382 4.783371 2.608372 4.105205 2.565479 2.131046 6.155247 5.086191 3.565119 1.097717 4.270911 2.125929 4.244071 3.467728 4.631885 4.594496 2.391843 2.371747 3.624876 6.267009 6.806472 6.747464 4.314676 5.807716 5.754587 0.000000 2.515339 8.212113 4.465648 6.808056 5.896297 3.522051 9.196695 8.771008 2.113359 4.264649 1.098222 4.250880 2.134359 3.491241 6.672158 6.768542 6.286963 6.258423 4.261439 9.047744 9.361749 10.185512 8.299161 9.809892 8.893785 5.333748 0.000000 5.587287 7.110848 4.544285 6.408979 4.865703 3.474654 8.482109 7.319393 4.336348 2.123979 4.251787 1.099356 3.467020 2.125599 6.850916 6.827645 4.645141 4.614299 5.421808 8.550994 9.138704 9.042419 6.442497 7.982939 7.958475 2.334577 5.318341 0.000000 4.485179 9.291019 5.587756 8.048976 6.803050 4.287799 10.462119 9.722680 3.499969 4.250486 2.111324 3.460049 1.099452 2.136436 8.094870 8.155194 6.975227 6.940327 5.788697 10.360722 10.805672 11.335319 9.043590 10.669335 10.013359 5.307905 2.357002 4.260918 0.000000 5.610856 8.901677 5.642057 7.927155 6.454689 4.296778 10.214504 9.195186 4.342211 3.484990 3.482088 2.134824 2.148587 1.097271 8.186743 8.203011 6.400464 6.364323 6.232264 10.196148 10.745668 10.918988 8.364427 9.989966 9.679932 4.256421 4.279465 2.371076 2.377919 0.000000 C11H16N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.13049999999993 AuxInfo=1/0/N:7,8,14,12,13,10,11,5,4,6,9,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,14.1/rA:30O1NNCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s3;s2;s2;s1s6;s6;s9;s10;s11;s12s13;s4;s4;s5;s5;s3;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6241110 0.2685768 0.2384573 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34272 LenC2= 6086 LenP2D= 20196. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 3.20D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 167 167 167 167 168 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -612.388246426157 -612.333752379634 0.054494046523 -612.524013148622 -0.190260768987 -612.526611115941 -0.002597967320 -612.612528792730 -0.085917676788 -612.637608444060 -0.025079651330 -612.642175697177 -0.004567253117 -612.643517399733 -0.001341702557 -612.643597379613 -0.000079979880 -612.643600969301 -0.000003589687 -612.643591338779 0.000009630522 -612.643591197609 0.000000141170 -612.643591544190 -0.000000346581 -612.643591561014 -0.000000016824 -612.643591577789 -0.000000016775 -612.643591578766 -0.000000000977 -612.643591578808 -0.000000000042 -612.643591578824 -0.000000000016 -612.643591579 18 6.095161936863e+02 -3.100793958599e+03 1.041075642064e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383711. IVT= 110058 IEndB= 110058 NGot= 2818572288 MDV= 2707777350 LenX= 2707777350 LenY= 2707747325 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282512. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.71D-15 1.08D-09 XBig12= 7.10D+02 1.49D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.71D-15 1.08D-09 XBig12= 2.67D+02 3.03D+00. 90 vectors produced by pass 2 Test12= 6.71D-15 1.08D-09 XBig12= 7.35D-01 9.89D-02. 90 vectors produced by pass 3 Test12= 6.71D-15 1.08D-09 XBig12= 2.93D-04 1.52D-03. 49 vectors produced by pass 4 Test12= 6.71D-15 1.08D-09 XBig12= 3.91D-08 2.55D-05. 4 vectors produced by pass 5 Test12= 6.71D-15 1.08D-09 XBig12= 4.87D-12 3.36D-07. 2 vectors produced by pass 6 Test12= 6.71D-15 1.08D-09 XBig12= 1.42D-15 6.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 415 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.802 -12.104 151.874 1.805 5.172 79.615 436.972 -70.791 389.380 2.126 25.494 125.270 (Enter /mnt/data/applications/G09/g09/l716.exe) PT926.600S 2017-04-22T16:55:14.000+02:00 -18.72585 -14.02771 -14.00106 -9.96932 -9.96333 -9.94260 -9.93492 -9.92202 -9.91930 -9.91862 -9.91798 -9.91541 -9.90908 -9.90567 -0.92393 -0.86706 -0.84426 -0.75498 -0.71204 -0.69300 -0.66216 -0.64457 -0.61402 -0.58356 -0.56508 -0.53746 -0.49606 -0.48771 -0.45200 -0.44413 -0.43441 -0.43039 -0.41058 -0.40057 -0.39880 -0.38947 -0.36143 -0.35673 -0.35228 -0.34439 -0.34031 -0.33204 -0.32725 -0.31898 -0.31182 -0.30875 -0.29529 -0.28156 -0.22642 -0.19574 -0.17809 -0.17059 -0.08262 -0.07354 0.05708 0.06946 0.07135 0.08047 0.08356 0.09442 0.10143 0.10484 0.12007 0.12092 0.13249 0.13449 0.13703 0.14710 0.15761 0.16726 0.17388 0.17897 0.18190 0.19360 0.20227 0.20857 0.21219 0.21789 0.22376 0.23544 0.24322 0.25102 0.25392 0.26558 0.26925 0.28048 0.29312 0.30119 0.30552 0.32161 0.32890 0.33354 0.33692 0.35195 0.35485 0.35610 0.35941 0.37083 0.37598 0.38305 0.38627 0.39540 0.41082 0.41885 0.42928 0.43321 0.44476 0.45981 0.47430 0.49121 0.49691 0.51548 0.55809 0.57497 0.57934 0.60326 0.61336 0.62029 0.64582 0.66119 0.68462 0.73393 0.75749 0.78318 0.79814 0.80037 0.83428 0.87247 0.87326 0.88684 0.90704 0.92582 0.93788 0.95137 0.97231 0.98075 0.99479 0.99863 1.02502 1.03627 1.05204 1.06764 1.07741 1.09966 1.12328 1.13230 1.14130 1.16821 1.19470 1.21196 1.24726 1.28181 1.35005 1.37344 1.45986 1.47473 1.52175 1.73687 22.26277 22.50162 22.54298 22.54823 22.56154 22.58430 22.60284 22.63080 22.63294 22.69931 22.74753 31.50883 31.53016 41.58551 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.325847 -0.089314 -0.393487 -0.396817 -0.370810 0.320952 -0.614650 -0.614978 0.070223 -0.331177 -0.290288 -0.173283 -0.170948 -0.230195 0.194119 0.227788 0.242214 0.222240 0.351255 0.229388 0.192334 0.224115 0.221763 0.227524 0.193505 0.232978 0.232323 0.202114 0.205929 0.211031 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N N C C C C C C C C C C C -0.325847 -0.089314 -0.042232 0.025089 0.093644 0.320952 0.031186 0.027814 0.070223 -0.098199 -0.057965 0.028832 0.034981 -0.019164 0.00000 -8.73986123e-01 -1.18924962e+00 5.04729594e-02 2.22801955e+02 -1.21035547e+01 1.51874422e+02 1.80477495e+00 5.17230960e+00 7.96146913e+01 -8.8013 -5.7248 0.0002 0.0002 0.0003 7.3933 25.2002 35.8019 65.6959 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.9099 35.6201 65.6495 89.3120 113.1752 161.7992 188.8772 202.1837 208.3915 219.3834 254.5397 338.5858 379.4511 383.2389 390.2711 411.5130 414.9626 461.5608 486.5661 547.4440 603.3378 699.8005 715.6292 734.6394 742.1409 777.3004 803.0318 830.1205 851.0522 868.2526 905.5337 962.2964 986.4349 1005.9027 1023.3362 1033.4780 1035.1830 1065.9563 1080.1819 1090.9698 1109.1443 1139.9905 1179.6414 1215.9026 1228.6927 1248.9731 1268.9382 1288.3082 1300.8949 1312.1134 1334.0283 1381.6624 1392.5977 1395.8212 1421.4001 1444.0168 1445.1578 1462.1918 1468.9370 1475.3458 1478.3991 1486.0944 1487.1767 1491.7777 1521.5931 1557.2075 1594.8315 1619.7805 2844.7902 2858.0180 2872.4142 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